Density Functional Theory Study on (Cl2GaN3)(n) (n=1-4) Clusters

作者：Xia Qiying^*; Ma Dengxue; Zhao Wenwei; Xiao Heming

来源：Chinese Journal of Chemistry, 2011, 29(9): 1817-1823.

DOI：10.1002/cjoc.201180319

• (Cl2GaN3)n (n=1-4) clusters
• azide
• density functional theory (DFT)
• structural feature
• IR spectra
• thermodynamics

The molecular geometries, vibrational properties, and thermodynamic properties of the clusters (Cl2GaN3)(n) (n=1-4) have been predicted at the B3LYP/6-311+G* level. The optimized clusters (Cl2GaN3)(n) (n=2-4) all possess cyclic structures containing Ga-N-alpha-Ga linkages. The relationships between geometrical parameters and oligomerization degree n are discussed. The gas-phase structures of the trimers prefer to exist in boat-twisting conformation. As for the tetramer, the S-4 symmetry structure is the most stable. The infrared spectra are obtained and assigned by vibrational analysis. Thermodynamic properties derived from the infrared spectra on the basis of statistical thermodynamic principles are linearly correlated with the oligomerization degree n as well as the temperature. Meanwhile, thermodynamic analysis of the gas-phase reaction suggests that the oligomerization is exothermic and favorable under high temperature.

• 出版日期2011-9
• 单位南京理工大学